CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179553 (95526)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey CYHBDKTZDLSRMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.7659

PSA 26.3

MR 51.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.77636

PM7_Total_Energy_ev -2090.20805

PM7_Electronic_Energy_ev -11872.38856

PM7_Dipole_Debye 2.07058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.529

PM7_LUMO_Energy_ev 1.094

PM7_COSMO_Area_square_ang 248.65

PM7_COSMO_Volue_cubic_ang 248.19

PM7_Electron_Affinity_ev -1.094

PM7_Ionization_Energy_ev 10.529

PM7_Energy_Gap_ev 11.623

PM7_Global_Hardness_ev 5.8115

PM7_Global_Softness_ev 0.1720726146433795

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.452875

PM7_Electrophilicity_ev 1.9147213499096618

OPENEYE_Name hexyl 2-methylpropanoate

SMILES C(=O)(C(C)C)OCCCCCC

Canonical_SMILES CCCCCCOC(=O)C(C)C

InChI 1/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChI_3D 1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,1,11,12/E:(2,3)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s1s3s4;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;2.5,6.0622,0;.366,-1.366,0;-1.366,-.366,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;

Duplicates ChEBI179553

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179553.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	CYHBDKTZDLSRMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.7659
PSA	26.3
MR	51.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.77636
PM7_Total_Energy_ev	-2090.20805
PM7_Electronic_Energy_ev	-11872.38856
PM7_Dipole_Debye	2.07058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.529
PM7_LUMO_Energy_ev	1.094
PM7_COSMO_Area_square_ang	248.65
PM7_COSMO_Volue_cubic_ang	248.19
PM7_Electron_Affinity_ev	-1.094
PM7_Ionization_Energy_ev	10.529
PM7_Energy_Gap_ev	11.623
PM7_Global_Hardness_ev	5.8115
PM7_Global_Softness_ev	0.1720726146433795
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.452875
PM7_Electrophilicity_ev	1.9147213499096618
OPENEYE_Name	hexyl 2-methylpropanoate
SMILES	C(=O)(C(C)C)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)C(C)C
InChI	1/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
InChI_3D	1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,1,11,12/E:(2,3)/rA:32nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s1s3s4;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;2.5,6.0622,0;.366,-1.366,0;-1.366,-.366,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;
Duplicates	ChEBI179553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179553.sdf